On novel magnetic probe for fullerene characterization: Theoretical studies on NMR parameters of free and confined in fullerenes HD and H2 molecules

Inspired with the recent experimental NMR studies on HD and H2 molecules confined inside C60 fullerene we systematically investigated the sensitivity of 1H nuclear magnetic shielding in H2 and indirect spin-spin coupling constant 1JHD in HD molecule in the gas phase, in the presence of benzene and inside fullerenes of different size.